4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid

C16H15FN2O6S — CID 91386011

IUPAC4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C16H15FN2O6S/c17-15-11-6-9(2-1-3-14(22)23)4-5-10(11)7-12(20)16(15)19-8-13(21)18-26(19,24)25/h4-8,18,20-21H,1-3H2,(H,22,23)
InChIKeyXCNDXFMEPLAGGI-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.10
Rot. Bonds5

About 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid

4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid (PubChem CID 91386011) has the molecular formula C16H15FN2O6S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid
PubChem CID91386011
Molecular FormulaC16H15FN2O6S
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Name4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid
SMILESO=C(O)CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C16H15FN2O6S/c17-15-11-6-9(2-1-3-14(22)23)4-5-10(11)7-12(20)16(15)19-8-13(21)18-26(19,24)25/h4-8,18,20-21H,1-3H2,(H,22,23)
InChIKeyXCNDXFMEPLAGGI-UHFFFAOYSA-N
XLogP2.10
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645
5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158752745
5-[1-fluoro-3-hydroxy-7-[(4R)-4-hydroxypentyl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155484905
5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91197488
2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
CID 91090339
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
5-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-hydroxynaphthalen-2-yl]-2,2-dimethylpentanoic acid
CID 143483498
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
CID 91079553
5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid (CID 91386011) is 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid is O=C(O)CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid?
The InChIKey is XCNDXFMEPLAGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O6S/c17-15-11-6-9(2-1-3-14(22)23)4-5-10(11)7-12(20)16(15)19-8-13(21)18-26(19,24)25/h4-8,18,20-21H,1-3H2,(H,22,23).
What are the key properties of 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid?
4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid has a molecular weight of 382.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid is sourced from PubChem (CID 91386011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).